GENERAL INFO

Title: 000291062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -821.125169972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5073 1.6775 2.7379 3.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9419 -122.9423 -122.7361 -8.8003 0.7138 -5.9882

JOB |

Energies

Energy Value Units
SCF Done: -821.125158698 Eh
Zero-point correction 0.299182 Eh
Thermal correction to Energy 0.316722 Eh
Thermal correction to Enthalpy 0.317666 Eh
Thermal correction to Gibbs Free Energy 0.253278 Eh
Sum of electronic and zero-point Energies -820.825977 Eh
Sum of electronic and thermal Energies -820.808437 Eh
Sum of electronic and thermal Enthalpies -820.807493 Eh
Sum of electronic and thermal Free Energies -820.871881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4111 -2.1865 2.3704 3.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8032 -125.2454 -120.7029 -8.7814 -1.7790 5.2218

Report data Creative Commons License
This HTML file Creative Commons License